(1S,6R)-6-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]carbonylcyclohex-3-ene-1-carboxylate

Systemtic Name: (1S,6R)-6-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]carbonylcyclohex-3-ene-1-carboxylate Openeye Name: (1S,6R)-6-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]cyclohex-3-ene-1-carboxylate CAS Name: (1S,6R)-6-[[4-[(3-chlorophenyl)methyl]-1-piperazin-4-iumyl]-oxomethyl]-1-cyclohex-3-enecarboxylate IUPAC Name: (1S,6R)-6-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]cyclohex-3-ene-1-carboxylate Traditional Name: (1S,6R)-6-[4-(3-chlorobenzyl)piperazin-4-ium-1-carbonyl]cyclohex-3-ene-1-carboxylate Formula: C19H23ClN2O3 MolecularWeight: 362.85052

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC(=CC=C2)Cl)C(=O)C3CC=CCC3C(=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC(=CC=C2)Cl)C(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-]

InChI

InChI=1S/C19H23ClN2O3/c20-15-5-3-4-14(12-15)13-21-8-10-22(11-9-21)18(23)16-6-1-2-7-17(16)19(24)25/h1-5,12,16-17H,6-11,13H2,(H,24,25)/t16-,17+/m1/s1